N-{1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 322662
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-11-10-12(2)19(15(21)16-11)9-6-14(20)18-7-4-13(5-8-18)17-24(3,22)23/h10,13,17H,4-9H2,1-3H3
• InChIKey: FQYQZGWITKPCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0841148
• LogD (pH = 7.4): -2.0841427
• Log P: -2.0841138
• 摩尔折射率: 91.0973 cm^3
• 极化性: 35.220497 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.8
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 4